Chemoinformaics analysis of 2,2,5-Trimethylhexane-3,4-dione
Molecular Weight | 156.225 | nRot | 2 |
Heavy Atom Molecular Weight | 140.097 | nRig | 2 |
Exact Molecular Weight | 156.115 | nRing | 0 |
Solubility: LogS | -2.122 | nHRing | 0 |
Solubility: LogP | 2.412 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 27.3027 |
nHD | 0 | BPOL | 17.7873 |
QED | 0.571 |
Synth | 2.557 |
Natural Product Likeliness | -0.261 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.446 |
Pgp-sub | 0.001 |
HIA | 0.02 |
CACO-2 | -4.441 |
MDCK | 0.0000234 |
BBB | 0.217 |
PPB | 0.87941 |
VDSS | 0.571 |
FU | 0.228134 |
CYP1A2-inh | 0.41 |
CYP1A2-sub | 0.83 |
CYP2c19-inh | 0.175 |
CYP2c19-sub | 0.874 |
CYP2c9-inh | 0.089 |
CYP2c9-sub | 0.278 |
CYP2d6-inh | 0.024 |
CYP2d6-sub | 0.322 |
CYP3a4-inh | 0.022 |
CYP3a4-sub | 0.448 |
CL | 4.844 |
T12 | 0.487 |
hERG | 0.008 |
Ames | 0.081 |
ROA | 0.06 |
SkinSen | 0.107 |
Carcinogencity | 0.044 |
EI | 0.961 |
Respiratory | 0.305 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.933222 |